methyl 3-[1-[5-chloro-2-oxo-3-[4-(pyrrolidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]-2-fluorobenzoate

C29H25ClFN3O4 — CID 172633180

IUPACmethyl 3-[1-[5-chloro-2-oxo-3-[4-(pyrrolidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(C2(n3c(=O)n(-c4ccc(C(=O)N5CCCC5)cc4)c4cc(Cl)ccc43)CC2)c1F
InChIInChI=1S/C29H25ClFN3O4/c1-38-27(36)21-5-4-6-22(25(21)31)29(13-14-29)34-23-12-9-19(30)17-24(23)33(28(34)37)20-10-7-18(8-11-20)26(35)32-15-2-3-16-32/h4-12,17H,2-3,13-16H2,1H3
InChIKeyWHFQOOXTOQUFTQ-UHFFFAOYSA-N
MW533.99 g/mol
LogP5.14
Rot. Bonds5

About methyl 3-[1-[5-chloro-2-oxo-3-[4-(pyrrolidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]-2-fluorobenzoate

methyl 3-[1-[5-chloro-2-oxo-3-[4-(pyrrolidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]-2-fluorobenzoate (PubChem CID 172633180) has the molecular formula C29H25ClFN3O4 and a molecular weight of 533.99 g/mol. Its IUPAC name is methyl 3-[1-[5-chloro-2-oxo-3-[4-(pyrrolidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[1-[5-chloro-2-oxo-3-[4-(pyrrolidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]-2-fluorobenzoate
PubChem CID172633180
Molecular FormulaC29H25ClFN3O4
Molecular Weight533.99 g/mol
Exact Mass533.15
IUPAC Namemethyl 3-[1-[5-chloro-2-oxo-3-[4-(pyrrolidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(C2(n3c(=O)n(-c4ccc(C(=O)N5CCCC5)cc4)c4cc(Cl)ccc43)CC2)c1F
InChIInChI=1S/C29H25ClFN3O4/c1-38-27(36)21-5-4-6-22(25(21)31)29(13-14-29)34-23-12-9-19(30)17-24(23)33(28(34)37)20-10-7-18(8-11-20)26(35)32-15-2-3-16-32/h4-12,17H,2-3,13-16H2,1H3
InChIKeyWHFQOOXTOQUFTQ-UHFFFAOYSA-N
XLogP5.14
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.99
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[1-[5-chloro-2-oxo-3-[4-(pyrrolidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]-2-fluorobenzoate with MolForge

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Related Compounds

3-[1-[5-chloro-3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid
CID 172632793
3-[1-[5-chloro-3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid
CID 172632862
3-[1-[6-chloro-2-oxo-1-[4-(pyrrolidine-1-carbonyl)phenyl]imidazo[4,5-b]pyridin-3-yl]cyclopropyl]-2-fluorobenzoic acid
CID 172632745
3-[1-[5-chloro-2-oxo-3-[4-(piperidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]benzoic acid
CID 172632961
methyl 3-[1-[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoate
CID 172633176
tert-butyl 4-[4-[6-chloro-3-[(2-fluoro-3-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]phenyl]piperazine-1-carboxylate
CID 172632978
methyl 3-[[5-chloro-2-oxo-3-(4-piperazin-1-ylphenyl)benzimidazol-1-yl]methyl]-2-fluorobenzoate
CID 172632946
methyl 2-chloro-5-(pyrrolidine-1-carbonyl)benzoate
CID 155961213
3-[1-[3-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]cyclopropyl]-5-fluorobenzoic acid
CID 172633120
dimethyl 2-(3,6-dichlorocarbazol-9-yl)benzene-1,3-dicarboxylate
CID 175211913
methyl 3-[[5-chloro-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 172632897
methyl 2-[[1-(3-chlorobenzoyl)piperidine-4-carbonyl]amino]benzoate
CID 1330917

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[5-chloro-2-oxo-3-[4-(pyrrolidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]-2-fluorobenzoate?
The IUPAC name of methyl 3-[1-[5-chloro-2-oxo-3-[4-(pyrrolidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]-2-fluorobenzoate (CID 172633180) is methyl 3-[1-[5-chloro-2-oxo-3-[4-(pyrrolidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 3-[1-[5-chloro-2-oxo-3-[4-(pyrrolidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]-2-fluorobenzoate?
The canonical SMILES for methyl 3-[1-[5-chloro-2-oxo-3-[4-(pyrrolidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]-2-fluorobenzoate is COC(=O)c1cccc(C2(n3c(=O)n(-c4ccc(C(=O)N5CCCC5)cc4)c4cc(Cl)ccc43)CC2)c1F.
What is the InChIKey of methyl 3-[1-[5-chloro-2-oxo-3-[4-(pyrrolidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]-2-fluorobenzoate?
The InChIKey is WHFQOOXTOQUFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN3O4/c1-38-27(36)21-5-4-6-22(25(21)31)29(13-14-29)34-23-12-9-19(30)17-24(23)33(28(34)37)20-10-7-18(8-11-20)26(35)32-15-2-3-16-32/h4-12,17H,2-3,13-16H2,1H3.
What are the key properties of methyl 3-[1-[5-chloro-2-oxo-3-[4-(pyrrolidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]-2-fluorobenzoate?
methyl 3-[1-[5-chloro-2-oxo-3-[4-(pyrrolidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]-2-fluorobenzoate has a molecular weight of 533.99 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[5-chloro-2-oxo-3-[4-(pyrrolidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]-2-fluorobenzoate is sourced from PubChem (CID 172633180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).